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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096996

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1096996
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N
  • Density: 1.1642252872330858
  • Atomic Density: 0.12357207636642044
  • Unit Cell Volume: 291.32795254853113
  • Molar Volume: 4.873383159916266
  • Full Formula: H24 C4 N4 F4
  • Reduced Formula: H6CNF
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 57
  • Spacegroup Symbol: Pbcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -183.59366668
  • Final energy per atom: -5.099824074444445
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.